The structure of gas-phase [Al·nH2O]+: hydrated monovalent aluminium Al+(H2O)n or hydride-hydroxide HAlOH+(H2O)n−1?

Abstract

Theoretical studies predict that [Al·nH₂O]⁺clusters are present as hydride-hydroxide species HAlOH⁺(H₂O)_n−1 in gas-phase experiments, energetically favoured by 200 kJ mol⁻¹ over Al⁺(H₂O)_n. After collisions with D₂O, however, no H/D scrambling occurs between H₂O and D₂O in clusters with n > 38, indicating that large clusters are present as the higher-energy isomers Al⁺(H₂O)_n.